source: molecuilder/src/builder.cpp

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Diff Rev Age Author Log Message
(edit) @7fcea6   17 years FrederikHeber Smaller fixes CreateClustersinWater is now PrepareClustersinWater (as …
(edit) @e292c10   17 years FrederikHeber VolumeOfConvexEnvelope: Works! VolumeOfConvexEnvelope has been …
(edit) @ffcf49   17 years FrederikHeber fastparse enabled by "-n"
(edit) @32b6dc   17 years FrederikHeber Working version of PAS transformation (tested on C-S-H cluster) and …
(edit) @9e831e   17 years FrederikHeber main(): periode is not printed anymore after parsing cmd options, …
(edit) @8b486e   17 years FrederikHeber renamed ElementsFileName to PathToDatabases, -e now gives path to …
(edit) @5eb05a   17 years FrederikHeber molecule::CreateAdjacencyList() now needs IsAngstroem as parameter …
(edit) @f75030   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
(edit) @3ce105   17 years FrederikHeber command line parsing outsourced to ParseCommandLineOptions(), cases in …
(edit) @0e348e   17 years FrederikHeber main(): typo in Usage message, BUGFIX - command line arguments did not …
(edit) @0716ff4   17 years FrederikHeber MinimumRingSize is now an array over all atoms Each entry in …
(edit) @c75363   17 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
(edit) @e936b3   17 years FrederikHeber Velocities were not correctly handled, also not in fragments First … non_adaptive_molecuilder
(edit) @c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
(edit) @9bd230   17 years FrederikHeber changed config file to first argument again and standard config name …
(edit) @584691   17 years FrederikHeber bugfix in main: without arguments, code would crash due to access of …
(edit) @36b128   17 years FrederikHeber Comply with test again: help and version command options exit at once …
(edit) @f5306f   17 years FrederikHeber config::Load..() now get filename instead of pointer to file, bugfix …
(edit) @a829d1   17 years FrederikHeber new elementsdb-switch and command line options parsing parts moved …
(edit) @8129de   17 years FrederikHeber Huge rewrite of initial command line parsing config file argument is …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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